ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C23H27F3N2O6S — CID 57103854

IUPACethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(N(Cc2ccccc2)S(=O)(=O)C(F)(F)F)CC1C
InChIInChI=1S/C23H27F3N2O6S/c1-5-34-22(29)28-15(2)11-18(17-12-20(32-3)21(33-4)13-19(17)28)27(35(30,31)23(24,25)26)14-16-9-7-6-8-10-16/h6-10,12-13,15,18H,5,11,14H2,1-4H3
InChIKeyJZHGEUCMHJOXML-UHFFFAOYSA-N
MW516.54 g/mol
LogP4.85
Rot. Bonds7

About ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57103854) has the molecular formula C23H27F3N2O6S and a molecular weight of 516.54 g/mol. Its IUPAC name is ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID57103854
Molecular FormulaC23H27F3N2O6S
Molecular Weight516.54 g/mol
Exact Mass516.15
IUPAC Nameethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(N(Cc2ccccc2)S(=O)(=O)C(F)(F)F)CC1C
InChIInChI=1S/C23H27F3N2O6S/c1-5-34-22(29)28-15(2)11-18(17-12-20(32-3)21(33-4)13-19(17)28)27(35(30,31)23(24,25)26)14-16-9-7-6-8-10-16/h6-10,12-13,15,18H,5,11,14H2,1-4H3
InChIKeyJZHGEUCMHJOXML-UHFFFAOYSA-N
XLogP4.85
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57103854) is ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2C(N(Cc2ccccc2)S(=O)(=O)C(F)(F)F)CC1C.
What is the InChIKey of ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is JZHGEUCMHJOXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O6S/c1-5-34-22(29)28-15(2)11-18(17-12-20(32-3)21(33-4)13-19(17)28)27(35(30,31)23(24,25)26)14-16-9-7-6-8-10-16/h6-10,12-13,15,18H,5,11,14H2,1-4H3.
What are the key properties of ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 516.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57103854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).